2-cyclopropyl-5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 712692
• 分子式: C18H18Cl2N4O
• 平均质量: 377.26772
• 单一同位素质量: 376.08576658
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)Cl)Cl)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H18Cl2N4O/c19-15-4-3-14(9-16(15)20)23-5-7-24(8-6-23)18(25)13-10-21-17(22-11-13)12-1-2-12/h3-4,9-12H,1-2,5-8H2
• InChIKey: DRZDZTNKUFFHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.470726
• LogD (pH = 7.4): 3.4707482
• Log P: 3.4707487
• 摩尔折射率: 99.7759 cm^3
• 极化性: 37.27782 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3